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O: Fachverband Oberflächenphysik
O 79: Poster Session - Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interaction
O 79.5: Poster
Mittwoch, 18. März 2020, 18:15–20:00, P2/EG
Adaptive meshes for Brillouin zone integrations — •Patrick Dieu1, Maria Troppenz2, and Claudia Draxl3 — 1Humboldt Universität zu Berlin, Germany — 2Humboldt Universität zu Berlin, Germany — 3Humboldt Universität zu Berlin, Germany
Adaptive schemes for selecting k-points in the Brillouin zone allow for accurate and efficient calculations of integrals in electronic-structure theory. Such techniques generate dense samplings in regions with high relevance for the integrand while maintaining a coarse grid in other regions. We implement a scheme for k-mesh refinement in the density-functional-theory package exciting [1] for the main purpose of calculating transport coefficients with high efficiency. The transport coefficients are obtained by solving the linearized Boltzmann equation [2]. Our method devides the Brillouin zone in cuboidal blocks with the k-points as vertices. We investigate the performance of this approach with respect to several parameters, e.g. the initial k-grid and different termination criteria of the algorithm. Our adaptive scheme can also be used for a precise determination of the Fermi surface. Overall, we demonstrate that this adaptive scheme saves a significant amount of computational time in comparison to methods using equispaced k-grids.
[1] A. Gulans, et al., J. Phys.: Condens. Matter 26, 363202 (2014).
[2] B. R. Nag; Electron Transport in Compound Semiconductors, Springer, New York, pp. 171-229 (1980).